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22 #define LIST_DFT_FUNCS 278
23 #define IS_CHT_USED 279
24 #define SET_NTHREADS 280
30 #define LEFT_PARENTHESIS 286
31 #define RIGHT_PARENTHESIS 287
35 #undef YYSTYPE_IS_DECLARED
36 #define YYSTYPE_IS_DECLARED 1
38 #ifndef YYSTYPE_IS_DECLARED
39 #define YYSTYPE_IS_DECLARED 1
void es_print_list_dft_funcs()
Definition: ergo_scripted.cc:621
char * yy_buf_pos
Definition: ergo_input_parser.c:190
Definition: ergo_input_processor.c:339
Definition: ergo_input_parser.c:360
YYSTYPE * l_mark
Definition: ergo_input_processor.c:345
struct variable * var
Definition: ergo_input_processor.c:45
Definition: ergo_input_parser.c:186
void es_mol_unit_angstrom(void)
Selects the units for the inline molecule format to be Angtroms, as opposed to default atomic units.
Definition: ergo_scripted.cc:462
void es_mol_begin(enum MolType moleculeClass)
starts processing the inline molecule input.
Definition: ergo_scripted.cc:410
@ MOL_GHOST
Definition: ergo_scripted.h:69
int yy_at_bol
Definition: ergo_input_parser.c:219
int es_get_polarisability(const char *mode, const char *opName, double freq)
Computes a dynamical polarizability for an operator specified by the.
Definition: ergo_scripted.cc:1425
int es_set_nthreads_string(const char *str)
Definition: ergo_scripted.cc:535
int yy_is_our_buffer
Definition: ergo_input_parser.c:206
int es_set_nthreads(int nThreads)
Definition: ergo_scripted.cc:510
void es_mol_commit(void)
Finish the inline definition of the molecule.
Definition: ergo_scripted.cc:451
void es_print_precision()
Print precision that was selected for building the program.
Definition: ergo_scripted.cc:640
YYINT * s_last
Definition: ergo_input_processor.c:343
void es_warranty(void)
Definition: ergo_scripted.cc:1776
int yy_fill_buffer
Definition: ergo_input_parser.c:227
void es_add_atom(const char *name, double x, double y, double z)
adds single atom at given coordinates and given name.
Definition: ergo_scripted.cc:428
struct variable * es_find_var(struct variable *root, const char *name)
finds the variable struct by
Definition: ergo_scripted.cc:303
char str[256]
Definition: ergo_input_processor.c:44
int yy_buf_size
Definition: ergo_input_parser.c:195
YYSTYPE * l_base
Definition: ergo_input_processor.c:344
FILE * yy_input_file
Definition: ergo_input_parser.c:187
void es_print_help()
Definition: ergo_scripted.cc:590
Definition: ergo_input_processor.c:42
int main(int argc, char *argv[])
Definition: bin2m.cc:45
int es_mol_read_molecule(const char *fname, enum MolType moleculeClass)
reads molecule data in the MOLECULE.INP (Dalton) or XYZ format.
Definition: ergo_scripted.cc:475
double num
Definition: ergo_input_processor.c:43
char * yy_ch_buf
Definition: ergo_input_parser.c:189
YYINT * s_mark
Definition: ergo_input_processor.c:342
void es_assign_str(struct variable *v, const char *str)
es_assign_str assigns given string to the variable.
Definition: ergo_scripted.cc:239
void es_assign_num(struct variable *v, double val)
es_assign_num assigns given numerical value to the variable.
Definition: ergo_scripted.cc:222
unsigned stacksize
Definition: ergo_input_processor.c:340
int es_run(const char *mode, int save_pot)
called when an actual calculation is to be commenced.
Definition: ergo_scripted.cc:685
int yy_buffer_status
Definition: ergo_input_parser.c:229
flex_int32_t yy_nxt
Definition: ergo_input_parser.c:362
int es_assign_range(MolType mt, int rangeNo, int start, int cnt, const char *name)
Defines a range of atoms that will be assigned a specific basis set.
Definition: ergo_scripted.cc:274
flex_int32_t yy_verify
Definition: ergo_input_parser.c:361
int yy_bs_column
The column count.
Definition: ergo_input_parser.c:222
int yy_n_chars
Definition: ergo_input_parser.c:200
int yy_is_interactive
Definition: ergo_input_parser.c:213
void es_print_is_cht_used()
Definition: ergo_scripted.cc:628
describes a variable recognized by the scripting system.
Definition: ergo_scripted.h:54
void es_print_help_var(const struct variable *var)
Definition: ergo_scripted.cc:615
@ MOL_MAIN
Definition: ergo_scripted.h:69
int es_getexc(const char *mode, int no_exc)
Computes the specified number of excited states.
Definition: ergo_scripted.cc:1291
YYINT * s_base
Definition: ergo_input_processor.c:341
int yy_bs_lineno
The line count.
Definition: ergo_input_parser.c:221